5-(chloromethyl)-1,3-dimethyl-6-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)imidazo[4,5-d]pyrazole

C15H17ClN4S — CID 79276136

IUPAC5-(chloromethyl)-1,3-dimethyl-6-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)imidazo[4,5-d]pyrazole
SMILESCc1nn(C)c2c1nc(CCl)n2C1CCCc2sccc21
InChIInChI=1S/C15H17ClN4S/c1-9-14-15(19(2)18-9)20(13(8-16)17-14)11-4-3-5-12-10(11)6-7-21-12/h6-7,11H,3-5,8H2,1-2H3
InChIKeyKHSBDQUVHVEKOF-UHFFFAOYSA-N
MW320.85 g/mol
LogP3.80
Rot. Bonds2

About 5-(chloromethyl)-1,3-dimethyl-6-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)imidazo[4,5-d]pyrazole

5-(chloromethyl)-1,3-dimethyl-6-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)imidazo[4,5-d]pyrazole (PubChem CID 79276136) has the molecular formula C15H17ClN4S and a molecular weight of 320.85 g/mol. Its IUPAC name is 5-(chloromethyl)-1,3-dimethyl-6-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)imidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name5-(chloromethyl)-1,3-dimethyl-6-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)imidazo[4,5-d]pyrazole
PubChem CID79276136
Molecular FormulaC15H17ClN4S
Molecular Weight320.85 g/mol
Exact Mass320.09
IUPAC Name5-(chloromethyl)-1,3-dimethyl-6-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)imidazo[4,5-d]pyrazole
SMILESCc1nn(C)c2c1nc(CCl)n2C1CCCc2sccc21
InChIInChI=1S/C15H17ClN4S/c1-9-14-15(19(2)18-9)20(13(8-16)17-14)11-4-3-5-12-10(11)6-7-21-12/h6-7,11H,3-5,8H2,1-2H3
InChIKeyKHSBDQUVHVEKOF-UHFFFAOYSA-N
XLogP3.80
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.85
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-1,3-dimethyl-6-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)imidazo[4,5-d]pyrazole?
The IUPAC name of 5-(chloromethyl)-1,3-dimethyl-6-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)imidazo[4,5-d]pyrazole (CID 79276136) is 5-(chloromethyl)-1,3-dimethyl-6-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)imidazo[4,5-d]pyrazole.
What is the SMILES notation for 5-(chloromethyl)-1,3-dimethyl-6-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)imidazo[4,5-d]pyrazole?
The canonical SMILES for 5-(chloromethyl)-1,3-dimethyl-6-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)imidazo[4,5-d]pyrazole is Cc1nn(C)c2c1nc(CCl)n2C1CCCc2sccc21.
What is the InChIKey of 5-(chloromethyl)-1,3-dimethyl-6-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)imidazo[4,5-d]pyrazole?
The InChIKey is KHSBDQUVHVEKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4S/c1-9-14-15(19(2)18-9)20(13(8-16)17-14)11-4-3-5-12-10(11)6-7-21-12/h6-7,11H,3-5,8H2,1-2H3.
What are the key properties of 5-(chloromethyl)-1,3-dimethyl-6-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)imidazo[4,5-d]pyrazole?
5-(chloromethyl)-1,3-dimethyl-6-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)imidazo[4,5-d]pyrazole has a molecular weight of 320.85 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-1,3-dimethyl-6-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)imidazo[4,5-d]pyrazole is sourced from PubChem (CID 79276136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).